3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C25H33ClN2O5 — CID 122586351

IUPAC3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCOCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C25H33ClN2O5/c1-31-14-11-28(22-9-12-33-13-10-22)24-8-3-18(19(17-32-2)16-25(29)30)15-23(24)27-21-6-4-20(26)5-7-21/h3-8,15,19,22,27H,9-14,16-17H2,1-2H3,(H,29,30)
InChIKeyGNSYBYLJLWKJPT-UHFFFAOYSA-N
MW477.00 g/mol
LogP4.92
Rot. Bonds12

About 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122586351) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122586351
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Name3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCOCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C25H33ClN2O5/c1-31-14-11-28(22-9-12-33-13-10-22)24-8-3-18(19(17-32-2)16-25(29)30)15-23(24)27-21-6-4-20(26)5-7-21/h3-8,15,19,22,27H,9-14,16-17H2,1-2H3,(H,29,30)
InChIKeyGNSYBYLJLWKJPT-UHFFFAOYSA-N
XLogP4.92
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
(3S)-4-methoxy-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]butanoic acid
CID 122587422
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587356
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122586351) is 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is COCCN(c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is GNSYBYLJLWKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O5/c1-31-14-11-28(22-9-12-33-13-10-22)24-8-3-18(19(17-32-2)16-25(29)30)15-23(24)27-21-6-4-20(26)5-7-21/h3-8,15,19,22,27H,9-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 477.00 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).